Structural Characteristics of Hydrogenated Carbon and Boron Nitride Nanotubes: Impact of HH Interactions

Abstract

The structural characteristics of perhydrogenated carbon and boron nitride nanotubes are determined by means of quantum chemical calculations. Two families of nanotubes are systematically studied for both carbon and boron nitride, the nanotubes being derived from the perhydrogenated (110) and (111) sheets of diamond and cubic boron nitride. Single-walled perhydrogenated carbon nanotubes prefer structures analogous to the (111) sheet. In clear contrast, the single-walled perhydrogenated boron nitride nanotubes prefer structures analogous to the (110) sheet. The significantly different structural characteristics are due to the polarization of hydrogen atoms in the perhydrogenated boron nitride nanotubes. The presence of attractive electrostatic H--H interactions leads to a strong preference for multilayering of the boron nitride sheets and nanotubes. The results are expected to provide new insights into the structural characteristics of main-group binary hydrides.

Structural and electronic properties of the fully hydrogenated boron nitride sheets and nanoribbons: Insight from first-principles calculations

“…The mechanical and electronic properties of these sheets, nanoribbons, and nanotubes can be manipulated by the edge and surface chemical modifications [16][17][18][19][20][21][22][23][24][25][26][27][28][29][30][31][32][33][34]. Previously, adsorption of hydrogen on the zigzag BN nanotubes [16][17][18][19][20][21], the defective hexagonal BN sheets [19], and the BN(0 0 0 1) surface [22] was investigated due to its relevance to hydrogen storage.…”

“…Previously, adsorption of hydrogen on the zigzag BN nanotubes [16][17][18][19][20][21], the defective hexagonal BN sheets [19], and the BN(0 0 0 1) surface [22] was investigated due to its relevance to hydrogen storage. Very recently, the hydrogenated derivatives of graphene, named as graphane, were shown to be crystalline and retain the hexagonal lattice [23].…”

Structural Characteristics of Graphane‐Type C and BN Nanostructures by Periodic Local MP2 Approach

“…[18] Similarities in structural characteristics between C and BN apply for the tubular nanostructures as well. [22,23] The experimentally known, fully-hydrogenated single-walled CNTs are structurally analogous to graphane, [24] while the BN-analogue of graphane has not been experimentally prepared and is unlikely to exist due to the preference of the monolayer to bend. Interestingly, the hydrogenation of CNTs and BNNTs has sparked great interest partly due to their proposed potential in the field of hydrogen storage.…”

“…Interestingly, the hydrogenation of CNTs and BNNTs has sparked great interest partly due to their proposed potential in the field of hydrogen storage. [22] Computational investigations of the analogous multilayered carbon nanostructures have been hindered by difficulties in properly describing the dispersion interactions between adjacent atomic layers, the investigation requiring treatment at levels of theory generally not feasible for computationally large structures, such as the multiwalled nanotubes and the multilayer slabs. [22,23] The experimentally known, fully-hydrogenated single-walled CNTs are structurally analogous to graphane, [24] while the BN-analogue of graphane has not been experimentally prepared and is unlikely to exist due to the preference of the monolayer to bend.…”

Geometric and Spectroscopic Properties of Carbon Nanotubes and Boron Nitride Nanotubes

“…For reason, BNNTs with the small diameter were suggested as an aspirant for a synthetic aquaporin-1 water channel [57]. A variety of subjects of BNNTs have been investigated by theoretical methods, including hydrogen storage [60,61,62,63,64,65,66], magnetism [67,68,69,70,71,72,73], phonon characteristics [74,75,76], stability [77,78,79], molecular dynamics [80,81,82,83], field-electron emission [84], scanning tunneling microscopy simulation [85], electron transport [86], symmetry breaking [87], work function [88], spin-splitting [89] and quantum computing [90,91]. …”